Hi,
I run ALGO=RPAR calculations with gamma-sampling and the LRPAFORCE option enabled. It runs fine with vasp_std but crashes definitely when using vasp_gam.
If I turn off LRPAFORCE, then everything works fine with vasp_gam.
The files for reproducing and also outputs is attached. The major error is:
Intel MKL ERROR: Parameter 8 was incorrect on entry to DSYEV.
VASP is compiled and running with
intel-mkl/2020.1/1/64
intel-mpi/intel/2019.7/64
RPA FORCE calculations crash with vasp_gam
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RPA FORCE calculations crash with vasp_gam
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Re: RPA FORCE calculations crash with vasp_gam
Dear pinchenx,
Thank you for your bug report, I can reproduce the problem and will look into it.
Do maybe have a smaller system where the same error appears?
Thank you for your bug report, I can reproduce the problem and will look into it.
Do maybe have a smaller system where the same error appears?
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Re: RPA FORCE calculations crash with vasp_gam
Dear pinchex,
thank you for the bug report.
I have identified the problem.
The LAPACK driver DSYEV is called with an insufficient size of the workspace array CWRK.
This fix will be in the next vasp-release as of version 6.3.1.
In case you want to fix the code by yourself, following changes are necessary in subrot_cluster.F.
Add a new variable declaration in line 279 of the subroutine SETUP_DEG_CLUSTERS like so:
Then in line 300, when work arrays are allocated change the part as follows:
Finally, when the LAPACK driver are called in line 342, replace the NMAX_DEG*NMAX_DEG by LWORK as follows:
After these changes, compile vasp. This should fix your problem
thank you for the bug report.
I have identified the problem.
The LAPACK driver DSYEV is called with an insufficient size of the workspace array CWRK.
This fix will be in the next vasp-release as of version 6.3.1.
In case you want to fix the code by yourself, following changes are necessary in subrot_cluster.F.
Add a new variable declaration in line 279 of the subroutine SETUP_DEG_CLUSTERS like so:
Code: Select all
...
INTEGER :: IFAIL
INTEGER :: LWORK ! size of work array
NBANDS = SIZE(CHAM_DIAGONAL)
...
Code: Select all
...
! allocate work arrays
ALLOCATE(U(NMAX_DEG,NMAX_DEG))
!> allocate proper size of work array for gamma-only and complex version
#ifdef gammareal
LWORK=MAX( NMAX_DEG*NMAX_DEG, 3*NMAX_DEG-1 )
#else
LWORK=MAX( NMAX_DEG*NMAX_DEG, 2*NMAX_DEG+1 )
#endif
ALLOCATE(CWRK(LWORK) )
ALLOCATE(RWORK(3*NMAX_DEG))
ALLOCATE(R(NMAX_DEG))
...
Code: Select all
...
#ifdef gammareal
CALL __DSYEV__ &
('V','U',NB_TOT,U(1,1),NMAX_DEG, &
R,CWRK,LWORK,IFAIL)
#else
CALL __ZHEEV__ &
('V','U',NB_TOT,U(1,1),NMAX_DEG, &
R,CWRK,LWORK,RWORK,IFAIL)
#endif
...
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Re: RPA FORCE calculations crash with vasp_gam
Hi Merzuk,
Thank you so much for the fix!!!
best,
Pinchen
Thank you so much for the fix!!!
best,
Pinchen